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(VASP)
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The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
 
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
  
VASP is installed on Grace and should be accessed through the [[Grace:QuickStart#Finding_Software| hierarchical module]] system:
+
VASP is installed on Grace and is accessed through the [[Grace:QuickStart#Finding_Software| hierarchical module]] system:
  
 
To list the versions of VASP installed on Grace use the command:
 
To list the versions of VASP installed on Grace use the command:
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  mla vasp
 
  mla vasp
  
To list the required module dependencies use the command:
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To list the required module dependencies for ''vaspversion'' use the command:
  
 
  ml spider ''vaspversion''
 
  ml spider ''vaspversion''

Revision as of 11:46, 23 May 2021

VASP

VASP is restricted software.

Usage of this software is restricted only to those determined eligible by the license holder. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk with the request and justification.

VASP homepage

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP is installed on Grace and is accessed through the hierarchical module system:

To list the versions of VASP installed on Grace use the command:

mla vasp

To list the required module dependencies for vaspversion use the command:

ml spider vaspversion

Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:

ml dependencies vaspversion